(1R,5S)-3-(4-fluorophenyl)-8-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol

C23H28FNO4 — CID 92594258

IUPAC(1R,5S)-3-(4-fluorophenyl)-8-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCOc1cc(CN2[C@@H]3CC[C@H]2CC(O)(c2ccc(F)cc2)C3)ccc1OCCO
InChIInChI=1S/C23H28FNO4/c1-28-22-12-16(2-9-21(22)29-11-10-26)15-25-19-7-8-20(25)14-23(27,13-19)17-3-5-18(24)6-4-17/h2-6,9,12,19-20,26-27H,7-8,10-11,13-15H2,1H3/t19-,20+,23?
InChIKeySJMOLUVILMRCID-DETIRCLXSA-N
MW401.48 g/mol
LogP3.22
Rot. Bonds7

About (1R,5S)-3-(4-fluorophenyl)-8-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol

(1R,5S)-3-(4-fluorophenyl)-8-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 92594258) has the molecular formula C23H28FNO4 and a molecular weight of 401.48 g/mol. Its IUPAC name is (1R,5S)-3-(4-fluorophenyl)-8-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1R,5S)-3-(4-fluorophenyl)-8-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID92594258
Molecular FormulaC23H28FNO4
Molecular Weight401.48 g/mol
Exact Mass401.20
IUPAC Name(1R,5S)-3-(4-fluorophenyl)-8-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCOc1cc(CN2[C@@H]3CC[C@H]2CC(O)(c2ccc(F)cc2)C3)ccc1OCCO
InChIInChI=1S/C23H28FNO4/c1-28-22-12-16(2-9-21(22)29-11-10-26)15-25-19-7-8-20(25)14-23(27,13-19)17-3-5-18(24)6-4-17/h2-6,9,12,19-20,26-27H,7-8,10-11,13-15H2,1H3/t19-,20+,23?
InChIKeySJMOLUVILMRCID-DETIRCLXSA-N
XLogP3.22
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(4-fluorophenyl)-8-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1R,5S)-3-(4-fluorophenyl)-8-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 92594258) is (1R,5S)-3-(4-fluorophenyl)-8-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1R,5S)-3-(4-fluorophenyl)-8-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1R,5S)-3-(4-fluorophenyl)-8-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol is COc1cc(CN2[C@@H]3CC[C@H]2CC(O)(c2ccc(F)cc2)C3)ccc1OCCO.
What is the InChIKey of (1R,5S)-3-(4-fluorophenyl)-8-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is SJMOLUVILMRCID-DETIRCLXSA-N. The full InChI is InChI=1S/C23H28FNO4/c1-28-22-12-16(2-9-21(22)29-11-10-26)15-25-19-7-8-20(25)14-23(27,13-19)17-3-5-18(24)6-4-17/h2-6,9,12,19-20,26-27H,7-8,10-11,13-15H2,1H3/t19-,20+,23?.
What are the key properties of (1R,5S)-3-(4-fluorophenyl)-8-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol?
(1R,5S)-3-(4-fluorophenyl)-8-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 401.48 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(4-fluorophenyl)-8-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 92594258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).